CID 209713

Gitoxin, 3''-acetate

Structural Information

Molecular Formula
C43H66O15
SMILES
C[C@@H]1[C@H]([C@H](C[C@H](O1)O[C@@H]2[C@H](O[C@@H](C[C@@H]2O[C@@H]3C[C@@H]([C@@H]([C@H](O3)C)O)OC(=O)C)O[C@H]4CC[C@]5([C@@H](C4)CC[C@@H]6[C@@H]5CC[C@]7(C6(C[C@@H]([C@@H]7C8=CC(=O)OC8)O)O)C)C)C)O)O
InChI
InChI=1S/C43H66O15/c1-20-38(48)29(45)15-34(52-20)58-40-22(3)54-35(17-32(40)57-36-16-31(55-23(4)44)39(49)21(2)53-36)56-26-9-11-41(5)25(14-26)7-8-28-27(41)10-12-42(6)37(24-13-33(47)51-19-24)30(46)18-43(28,42)50/h13,20-22,25-32,34-40,45-46,48-50H,7-12,14-19H2,1-6H3/t20-,21-,22-,25-,26+,27+,28-,29+,30+,31+,32+,34-,35-,36-,37+,38-,39-,40-,41+,42-,43?/m1/s1
InChIKey
JFJBXUKRGBWKFR-LBACTLGPSA-N
Compound name
[(2R,3R,4S,6R)-6-[(2R,3R,4S,6S)-6-[[(3S,5R,8R,9S,10S,13R,16S,17R)-14,16-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3-[(2R,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-2-methyloxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

822.4402 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 823.44748 286.4
[M+Na]+ 845.42942 286.7
[M-H]- 821.43292 283.1
[M+NH4]+ 840.47402 286.7
[M+K]+ 861.40336 289.1
[M+H-H2O]+ 805.43746 279.5
[M+HCOO]- 867.43840 287.6
[M+CH3COO]- 881.45405 290.4
[M+Na-2H]- 843.41487 304.9
[M]+ 822.43965 289.3
[M]- 822.44075 289.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe